(3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate

C72H138O3 — CID 123813247

IUPAC(3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate
SMILESCCC(C)(C)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C72H138O3/c1-32-56(16,17)58(19,34-3)60(21,36-5)62(23,38-7)64(25,40-9)66(27,42-11)68(29,44-13)70(31,46-15)69(30,45-14)67(28,43-12)65(26,41-10)63(24,39-8)61(22,37-6)59(20,35-4)57(18,33-2)55(73)75-72-50-53-47-54(51-72)49-71(74,48-53)52-72/h53-54,74H,32-52H2,1-31H3
InChIKeyBAPVRTGGBDXMOZ-UHFFFAOYSA-N
MW1051.89 g/mol
LogP22.88
Rot. Bonds31

About (3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate

(3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate (PubChem CID 123813247) has the molecular formula C72H138O3 and a molecular weight of 1051.89 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate
PubChem CID123813247
Molecular FormulaC72H138O3
Molecular Weight1051.89 g/mol
Exact Mass1051.06
IUPAC Name(3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate
SMILESCCC(C)(C)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C72H138O3/c1-32-56(16,17)58(19,34-3)60(21,36-5)62(23,38-7)64(25,40-9)66(27,42-11)68(29,44-13)70(31,46-15)69(30,45-14)67(28,43-12)65(26,41-10)63(24,39-8)61(22,37-6)59(20,35-4)57(18,33-2)55(73)75-72-50-53-47-54(51-72)49-71(74,48-53)52-72/h53-54,74H,32-52H2,1-31H3
InChIKeyBAPVRTGGBDXMOZ-UHFFFAOYSA-N
XLogP22.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.89
LogP ≤ 522.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate?
The IUPAC name of (3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate (CID 123813247) is (3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate.
What is the SMILES notation for (3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate?
The canonical SMILES for (3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate is CCC(C)(C)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(C)(CC)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate?
The InChIKey is BAPVRTGGBDXMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H138O3/c1-32-56(16,17)58(19,34-3)60(21,36-5)62(23,38-7)64(25,40-9)66(27,42-11)68(29,44-13)70(31,46-15)69(30,45-14)67(28,43-12)65(26,41-10)63(24,39-8)61(22,37-6)59(20,35-4)57(18,33-2)55(73)75-72-50-53-47-54(51-72)49-71(74,48-53)52-72/h53-54,74H,32-52H2,1-31H3.
What are the key properties of (3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate?
(3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate has a molecular weight of 1051.89 g/mol, XLogP of 22.88, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate is sourced from PubChem (CID 123813247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).